[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate

C26H36O6 — CID 163032956

IUPAC[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
SMILESCC=C(C)C(=O)OC1c2occ(C)c2C(OC(=O)C=C(C)CC)C2(C)C(C)CCCC12O
InChIInChI=1S/C26H36O6/c1-8-15(3)13-19(27)31-22-20-17(5)14-30-21(20)23(32-24(28)16(4)9-2)26(29)12-10-11-18(6)25(22,26)7/h9,13-14,18,22-23,29H,8,10-12H2,1-7H3
InChIKeyQNMUZAQJQVDJPL-UHFFFAOYSA-N
MW444.57 g/mol
LogP5.65
Rot. Bonds5

About [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate

[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate (PubChem CID 163032956) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate.

Molecular Properties

Compound Name[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
PubChem CID163032956
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate
SMILESCC=C(C)C(=O)OC1c2occ(C)c2C(OC(=O)C=C(C)CC)C2(C)C(C)CCCC12O
InChIInChI=1S/C26H36O6/c1-8-15(3)13-19(27)31-22-20-17(5)14-30-21(20)23(32-24(28)16(4)9-2)26(29)12-10-11-18(6)25(22,26)7/h9,13-14,18,22-23,29H,8,10-12H2,1-7H3
InChIKeyQNMUZAQJQVDJPL-UHFFFAOYSA-N
XLogP5.65
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate with MolForge

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Related Compounds

(3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl) 3-methylpent-2-enoate
CID 162921984
[(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
CID 162956291
(6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) (E)-2-methylbut-2-enoate
CID 5367739
[(4S,4aR,5S,9R)-9-hydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylbut-2-enoate
CID 163000807
[(4S,4aR,5S,7S,8aR)-7-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-3-methylpent-2-enoate
CID 163185398
[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 5317196
[(1S,8S,9S,10R,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylbut-2-enoate
CID 162929000
[(4S,4aS,5R,6S,8aS)-6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101437897
[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 162861283
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(4S,4aR,5R,6R,8aS)-3,4a,5-trimethyl-4-(3-methylbut-2-enoyloxy)-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] 2-methylbut-2-enoate
CID 163007720
[(4R,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 6440780

Frequently Asked Questions

What is the IUPAC name of [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate?
The IUPAC name of [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate (CID 163032956) is [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate.
What is the SMILES notation for [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate?
The canonical SMILES for [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate is CC=C(C)C(=O)OC1c2occ(C)c2C(OC(=O)C=C(C)CC)C2(C)C(C)CCCC12O.
What is the InChIKey of [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate?
The InChIKey is QNMUZAQJQVDJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-8-15(3)13-19(27)31-22-20-17(5)14-30-21(20)23(32-24(28)16(4)9-2)26(29)12-10-11-18(6)25(22,26)7/h9,13-14,18,22-23,29H,8,10-12H2,1-7H3.
What are the key properties of [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate?
[8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate has a molecular weight of 444.57 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8a-hydroxy-3,4a,5-trimethyl-9-(2-methylbut-2-enoyloxy)-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 3-methylpent-2-enoate is sourced from PubChem (CID 163032956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).